Gaussian 09 GINC-KIMIK2019 CBGUSER 000071136 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2294999999998 0 1 AuxInfo=1/0/N:16,22,18,21,15,8,11,24,20,10,9,19,14,12,6,17,7,13,23,5,4,3,2,1/CRV:2.3,3.3,4.3,8.2,9.3,13.3,14.3,16.3,18.3,19.3,20.1,24.1/rA:46O1NNNN1CCCCCCC3C3C3CCC3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s9;s7;s6;s12;s11s13;s9;s2;s3s13;s12;s15;s3s14;s17;s18s21;s1s4s19;s5s19;s6;s7;s8;s8;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15234.inp" -scrdir="/scratch/" chk=000071136.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 23 7 10 16 17 20 42 23 45 46 24 7 8 12 25 11 26 9 27 28 10 15 29 30 31 14 32 33 13 18 14 17 20 19 34 35 36 37 38 21 22 39 23 24 40 41 22 43 44 1.229 1.4839 1.4738 1.466 1.378 1.3801 1.0107 1.3788 1.0146 1.015 1.1605 1.5915 1.5346 1.5198 1.1004 1.5774 1.1023 1.5302 1.0937 1.098 1.5326 1.5285 1.0986 1.0978 1.0988 1.4905 1.0958 1.097 1.4006 1.4011 1.4088 1.382 1.3753 1.5362 1.0991 1.0985 1.0959 1.0965 1.0943 1.3941 1.4044 1.0863 1.524 1.4743 1.0963 1.0808 1.4039 1.0838 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 10 17 17 20 23 23 45 7 7 7 8 8 12 2 2 2 6 6 11 6 6 6 9 9 27 8 8 8 10 10 15 2 2 2 9 9 30 7 7 7 14 14 32 6 6 13 12 12 14 11 11 13 9 9 9 19 19 34 2 2 2 36 36 37 3 3 13 12 12 22 15 15 15 23 23 24 3 3 14 17 17 22 18 18 21 1 1 4 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 16 16 20 42 42 45 46 46 8 12 25 12 25 25 6 11 26 11 26 26 9 27 28 27 28 28 10 15 29 15 29 29 9 30 31 30 31 31 14 32 33 32 33 33 13 18 18 14 17 17 13 20 20 19 34 35 34 35 35 36 37 38 37 38 38 13 21 21 22 39 39 23 24 40 24 40 40 14 41 41 22 43 43 21 44 44 4 19 19 110.9766 112.876 108.8997 110.2797 124.9769 124.743 120.8321 122.5741 116.5901 110.1128 111.1304 107.7716 113.2363 108.1418 106.1848 109.7729 112.3409 108.6048 112.1956 107.2782 106.4068 110.6566 108.1261 110.231 109.9458 110.4542 107.3407 110.7091 110.5633 108.3585 110.6916 107.5896 108.8313 111.9249 109.2687 110.4348 107.8994 110.178 106.9726 110.6587 110.4847 109.8739 108.5309 109.075 108.1597 116.7594 127.1296 116.0051 127.6786 123.0455 109.2754 119.6823 133.4936 106.824 114.4518 109.0636 109.334 109.0373 109.0015 105.578 112.0948 110.764 111.3137 108.1144 108.9657 105.3124 105.916 132.7108 121.3729 121.0642 120.7364 118.199 111.3635 111.8717 109.6072 111.4832 105.2966 106.895 107.7044 120.3313 131.964 116.4836 122.0489 121.4652 122.0079 119.0319 118.9591 123.2312 123.6397 113.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A91 A92 5 5 24 24 19 19 2 2 -1 -2 180.0321 estimate D2E/DX2|estimate D2E/DX2 180.2587 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 10 10 10 16 16 16 7 7 7 16 16 16 7 7 7 10 10 10 20 20 42 42 17 17 42 42 45 45 46 46 8 8 8 12 12 12 25 25 25 7 7 7 12 12 12 25 25 25 7 7 8 8 25 25 2 2 2 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 15 15 15 29 29 29 8 8 8 10 10 10 29 29 29 7 7 32 32 33 33 6 6 18 18 6 6 13 13 12 12 17 17 12 12 14 14 11 11 13 13 9 9 9 34 34 34 35 35 35 3 3 13 13 12 12 39 39 15 15 24 24 40 40 17 17 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 7 7 7 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 13 13 13 13 18 18 18 18 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 6 11 26 6 11 26 9 30 31 9 30 31 36 37 38 36 37 38 13 21 13 21 14 41 14 41 1 19 1 19 2 11 26 2 11 26 2 11 26 9 27 28 9 27 28 9 27 28 13 18 13 18 13 18 14 32 33 14 32 33 14 32 33 10 15 29 10 15 29 10 15 29 2 30 31 2 30 31 2 30 31 19 34 35 19 34 35 19 34 35 13 20 13 20 13 20 14 17 14 17 22 39 22 39 11 20 11 20 3 21 3 21 3 41 3 41 23 24 40 23 24 40 23 24 40 22 43 22 43 21 44 21 44 1 4 1 4 1 4 18 44 18 44 59.2313 -175.1949 -57.7718 -178.2022 -52.6284 64.7947 -60.3523 -179.8032 62.7933 174.8056 55.3548 -62.0488 -54.9331 -175.7825 67.404 68.7873 -52.0621 -168.8756 -0.1572 179.6653 -179.9512 -0.1287 0.2243 -179.9435 -179.9812 -0.1489 0.0146 -179.8878 -179.2643 0.8333 -56.4434 177.8997 61.3877 177.2603 51.6034 -64.9086 61.3045 -64.3523 179.1356 53.8837 174.3492 -68.5936 178.9849 -60.5496 56.5076 -63.6351 56.8304 173.8876 -27.935 155.9793 -152.4857 31.4286 88.995 -87.0907 -173.3465 66.4255 -52.8373 -49.1045 -169.3324 71.4048 67.9304 -52.2975 -171.5603 -54.0402 -177.0836 63.7251 -173.4147 63.542 -55.6493 68.3067 -54.7366 -173.9279 57.018 177.2711 -66.2727 179.987 -59.7599 56.6962 -61.2165 59.0366 175.4928 -57.6098 179.9616 64.9778 179.3367 56.9081 -58.0757 61.2951 -61.1335 -176.1173 23.9764 -155.897 145.3652 -34.5082 -97.0078 83.1188 2.2861 -178.016 178.8144 -1.4877 177.7392 -2.0276 1.628 -178.1388 -0.07 179.8341 -179.8017 0.1023 -179.7146 0.4381 0.0322 -179.8151 179.6893 -0.116 -0.1957 179.999 172.7691 -61.726 56.6615 -64.788 60.7168 179.1043 50.0013 175.5061 -66.1063 -179.3015 0.1566 0.4986 179.9567 -0.7758 179.6014 178.9967 -0.626 92.6463 -87.4518 -33.0741 146.8278 -148.6326 31.2694 -0.3284 179.2945 -179.79 -0.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15240 LenP2D= 48072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.94D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00172 0.00329 0.00563 0.00588 0.00790 0.00850 0.00956 0.01308 0.01540 0.01561 0.01798 0.01831 0.01970 0.02032 0.02035 0.02053 0.02056 0.02103 0.02112 0.02122 0.02170 0.02213 0.02241 0.02862 0.03419 0.03426 0.03590 0.03636 0.04054 0.04147 0.04507 0.04636 0.04782 0.04936 0.05162 0.05466 0.05533 0.05616 0.05726 0.05875 0.05969 0.06020 0.06602 0.07002 0.07491 0.07601 0.08104 0.08229 0.08442 0.08964 0.09001 0.09246 0.09595 0.10529 0.12357 0.13061 0.14928 0.15233 0.15928 0.15951 0.15981 0.15985 0.16000 0.16001 0.16008 0.16021 0.16064 0.16156 0.16398 0.17557 0.18861 0.19754 0.20625 0.21386 0.21941 0.22251 0.23097 0.23159 0.23959 0.24529 0.24791 0.24845 0.25401 0.27467 0.27886 0.28236 0.28736 0.29690 0.30352 0.31034 0.32633 0.33063 0.33429 0.33633 0.33697 0.33758 0.33874 0.33880 0.33926 0.33980 0.34021 0.34050 0.34097 0.34167 0.34281 0.34364 0.34760 0.35028 0.35089 0.35443 0.35454 0.35636 0.36003 0.36128 0.39146 0.39754 0.41075 0.41775 0.44002 0.44774 0.44996 0.45242 0.45382 0.45855 0.46535 0.47151 0.48419 0.49747 0.54913 0.89359 1.23724 RFO step: Lambda=-1.26020234D-08. 1 2 0.00032033 0.00000008 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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1.95647 1.88348 1.94370 1.90976 1.89787 1.87038 1.91997 1.92216 1.88017 1.92915 1.94185 1.86938 2.01905 2.23283 2.03087 2.22210 2.15224 1.90882 2.07815 2.34947 1.85552 1.99865 1.91551 1.92873 1.89246 1.85031 1.87319 1.97961 1.89805 1.93548 1.88304 1.89048 1.87362 1.84855 2.33469 2.09995 2.10641 2.11078 2.06600 1.91331 1.95707 1.88441 1.98169 1.83465 1.88600 1.90209 2.10252 2.27858 2.03478 2.14060 2.10780 2.14207 2.06956 2.07155 2.15382 2.08846 2.04090 3.15905 3.12034 1.03718 -3.08112 -1.00947 -3.04528 -0.88040 1.19126 -1.07166 3.10738 1.05912 2.97414 0.87000 -1.17826 -0.99292 -3.08801 1.13883 1.22027 -0.87483 -2.93117 0.00581 -3.13375 3.13868 -0.00088 -0.00687 3.13339 -3.13983 0.00042 -0.00471 3.13627 3.14027 -0.00194 -0.97592 -3.12134 1.10486 3.10022 0.95480 -1.10219 1.05458 -1.09084 3.13536 0.94614 3.07544 -1.17235 3.14056 -1.01332 1.02206 -1.05911 1.07019 3.10557 -0.51114 2.66366 -2.70181 0.47300 1.50358 -1.60480 -3.02343 1.12916 -0.90404 -0.89614 -3.02673 1.22326 1.15822 -0.97238 -3.00557 -0.92829 -3.04861 1.10747 -3.04203 1.12082 -1.00628 1.18806 -0.93227 -3.05938 0.98678 3.07561 -1.16994 -3.13402 -1.04518 0.99245 -1.06526 1.02358 3.06121 -1.08850 3.06184 0.99933 3.07321 0.94037 -1.12214 1.03015 -1.10270 3.11799 0.42753 -2.70191 2.55397 -0.57547 -1.65460 1.49915 0.04318 -3.10667 -3.12764 0.00569 3.09994 -0.03967 -0.00825 3.13532 0.00037 3.13295 -3.13391 -0.00133 -3.13739 0.00250 -0.00276 3.13713 3.13544 -0.00463 0.00491 -3.13516 2.99896 -1.06641 1.00929 -1.13888 1.07893 -3.12855 0.86781 3.08562 -1.12186 3.13151 -0.00661 -0.00782 3.13724 0.00298 -3.13682 -3.14054 0.00284 -0.94207 2.20012 3.13723 -0.00377 1.07943 -2.06157 0.00525 -3.13814 -3.13974 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.003030 0.000320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.305573e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 23 7 10 16 17 20 42 23 45 46 24 7 8 12 25 11 26 9 27 28 10 15 29 30 31 14 32 33 13 18 14 17 20 19 34 35 36 37 38 21 22 39 23 24 40 41 22 43 44 1.2629 1.4943 1.4831 1.4802 1.402 1.4162 1.0172 1.3765 1.0199 1.0203 1.1948 1.5729 1.5465 1.5309 1.1125 1.5633 1.1249 1.5437 1.1073 1.1103 1.5427 1.5461 1.1094 1.1068 1.1244 1.5084 1.1045 1.1099 1.4113 1.4097 1.4364 1.4258 1.3927 1.5629 1.1077 1.1063 1.1197 1.1045 1.1016 1.4147 1.4316 1.0954 1.5612 1.4716 1.1083 1.0887 1.4134 1.0954 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 10 17 17 20 23 23 45 7 7 7 8 8 12 2 2 2 6 6 11 6 6 6 9 9 27 8 8 8 10 10 15 2 2 2 9 9 30 7 7 7 14 14 32 6 6 13 12 12 14 11 11 13 9 9 9 19 19 34 2 2 2 36 36 37 3 3 13 12 12 22 15 15 15 23 23 24 3 3 14 17 17 22 18 18 21 1 1 4 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 16 16 20 42 42 45 46 46 8 12 25 12 25 25 6 11 26 11 26 26 9 27 28 27 28 28 10 15 29 15 29 29 9 30 31 30 31 31 14 32 33 32 33 33 13 18 18 14 17 17 13 20 20 19 34 35 34 35 35 36 37 38 37 38 38 13 21 21 22 39 39 23 24 40 24 40 40 14 41 41 22 43 43 21 44 44 4 19 19 111.7095 114.2152 110.3324 109.4223 125.7293 124.8464 118.2531 122.2547 119.492 110.9932 111.3922 105.3851 112.6964 107.7182 108.2812 108.7867 110.6224 110.2731 112.4929 107.1724 107.4274 111.5205 108.8388 109.3764 110.3721 109.5883 107.0334 109.1333 113.0366 108.6997 109.0151 107.2286 109.5619 112.1001 107.9135 111.3657 109.4207 108.7403 107.1651 110.0064 110.1299 107.7262 110.5327 111.26 107.1081 115.6831 127.9317 116.3601 127.3172 123.314 109.3674 119.0702 134.6133 106.3137 114.5148 109.7535 110.5113 108.4254 106.0121 107.3261 113.4228 108.7511 110.896 107.8892 108.3159 107.351 105.9136 133.7676 120.3187 120.6884 120.9386 118.3728 109.6229 112.1238 107.9649 113.5505 105.1213 108.0621 108.9816 120.4661 130.5522 116.5842 122.6471 120.7684 122.7319 118.5769 118.6911 123.4026 119.6645 116.9329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 5 24 19 2 -1 180.9902 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 10 10 10 16 16 16 7 7 7 16 16 16 7 7 7 10 10 10 20 20 42 42 17 17 42 42 45 45 46 46 8 8 8 12 12 12 25 25 25 7 7 7 12 12 12 25 25 25 7 7 8 8 25 25 2 2 2 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 15 15 15 29 29 29 8 8 8 10 10 10 29 29 29 7 7 32 32 33 33 6 6 18 18 6 6 13 13 12 12 17 17 12 12 14 14 11 11 13 13 9 9 9 34 34 34 35 35 35 3 3 13 13 12 12 39 39 15 15 24 24 40 40 17 17 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 7 7 7 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 13 13 13 13 18 18 18 18 14 14 14 14 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 6 11 26 6 11 26 9 30 31 9 30 31 36 37 38 36 37 38 13 21 13 21 14 41 14 41 1 19 1 19 2 11 26 2 11 26 2 11 26 9 27 28 9 27 28 9 27 28 13 18 13 18 13 18 14 32 33 14 32 33 14 32 33 10 15 29 10 15 29 10 15 29 2 30 31 2 30 31 2 30 31 19 34 35 19 34 35 19 34 35 13 20 13 20 13 20 14 17 14 17 22 39 22 39 11 20 11 20 3 21 3 21 3 41 3 41 23 24 40 23 24 40 23 24 40 22 43 22 43 21 44 21 44 1 4 1 4 1 4 18 44 18 59.4195 -176.5401 -57.8456 -174.4849 -50.4445 68.25 -61.3896 178.0523 60.6969 170.4149 49.8568 -67.4986 -56.8869 -176.926 65.2525 69.925 -50.1141 -167.9356 0.3272 -179.5506 179.8303 -0.0475 -0.3861 179.5355 -179.8946 0.027 -0.2621 179.6947 179.9124 -0.1307 -55.9174 -178.8405 63.3043 177.6283 54.7052 -63.15 60.4213 -62.5018 179.6431 54.2153 176.2153 -67.1639 179.9451 -58.0549 58.5659 -60.6772 61.3228 177.9436 -29.2876 152.6138 -154.8015 27.0999 86.1479 -91.9506 -173.2284 64.6981 -51.7952 -51.3411 -173.4146 70.0921 66.3633 -55.7102 -172.2035 -53.1887 -174.674 63.4525 -174.2993 64.2154 -57.6581 68.0673 -53.418 -175.2915 56.5303 176.2107 -67.0417 -179.575 -59.8947 56.853 -61.0427 58.6377 175.3853 -62.3937 175.4067 57.2299 176.0544 53.8548 -64.322 58.9942 -63.2054 178.6178 24.4914 -154.81 146.3257 -32.9757 -94.8062 85.8924 2.4759 -178.0005 -179.1978 0.3258 177.6147 -2.2731 -0.4728 179.6394 0.0224 179.5042 -179.5556 -0.0738 -179.7545 0.1432 -0.1561 179.7416 179.6397 -0.2714 0.2759 -179.6351 171.8179 -61.1075 57.8173 -65.2626 61.8119 -179.2632 49.7095 176.784 -64.2911 179.4166 -0.3851 -0.4472 179.7511 0.1714 -179.7269 -179.938 0.1638 -53.9292 126.1122 179.8032 -0.1554 61.8904 -118.0682 0.2999 -179.802 -179.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:16,22,18,21,15,8,11,24,20,10,9,19,14,12,6,17,7,13,23,5,4,3,2,1/CRV:2.3,3.3,4.3,8.2,9.3,13.3,14.3,16.3,18.3,19.3,20.1,24.1/rA:46O1NNNN1CCCCCCC3C3C3CCC3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s9;s7;s6;s12;s11s13;s9;s2;s3s13;s12;s15;s3s14;s17;s18s21;s1s4s19;s5s19;s6;s7;s8;s8;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.081975 0.000000 11.325785 6.021949 0.000000 2.295457 6.850717 10.159968 0.000000 3.593671 5.915433 9.785223 4.691122 0.000000 6.866847 2.516499 4.660085 6.168980 5.357391 0.000000 7.589940 1.483876 4.619878 6.959551 6.373666 1.591546 0.000000 5.405413 2.944939 5.962168 4.642477 4.419714 1.534576 2.562741 0.000000 4.711966 2.491483 7.114830 4.524921 3.823617 2.520572 2.938411 1.530227 0.000000 5.747982 1.473767 7.019104 5.568891 5.147282 2.920603 2.437135 2.519720 1.532572 0.000000 9.112953 2.543516 3.701038 8.495960 7.576574 2.630197 1.577388 3.973383 4.425127 3.852426 0.000000 7.825242 3.858871 3.551695 6.798430 6.357757 1.519770 2.566442 2.550460 3.892178 4.335709 3.008760 0.000000 9.149281 4.252032 2.202987 8.100252 7.631554 2.487598 2.812155 3.778213 4.966381 5.066244 2.507177 1.400597 0.000000 9.765269 3.840007 2.224930 8.882005 8.208796 2.956309 2.523614 4.383072 5.249909 4.960575 1.490487 2.521623 1.408817 0.000000 3.297143 3.834526 8.396750 3.222608 3.510870 3.875391 4.335691 2.514169 1.528516 2.518048 5.877495 5.063256 6.240138 6.642565 0.000000 8.093041 1.466008 6.530504 7.913137 7.173806 3.851084 2.458123 4.323195 3.771922 2.391825 2.932754 5.021146 5.113598 4.356400 4.907546 0.000000 10.213579 5.618813 1.377980 8.994144 8.718591 3.792419 4.163665 4.956135 6.255227 6.412251 3.678734 2.445920 1.381981 2.275973 7.448030 6.400730 0.000000 7.766611 5.091287 4.116783 6.538208 6.401745 2.615985 3.888461 3.061771 4.556825 5.313729 4.400091 1.401091 2.376033 3.729337 5.447394 6.326672 2.770521 0.000000 2.430685 5.066406 8.932508 2.423757 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4.598079 1.546521 2.570717 0.000000 4.399947 2.510216 7.214990 4.980642 3.889623 2.554616 2.985784 1.543651 0.000000 5.299762 1.483085 7.096387 6.095542 5.182663 2.920283 2.464173 2.514757 1.542735 0.000000 8.510247 2.514455 3.782369 9.387630 7.690767 2.607526 1.563289 3.970723 4.439090 3.845828 0.000000 7.097130 3.858515 3.615682 8.039586 6.600257 1.530881 2.564000 2.561708 3.927082 4.349000 3.031196 0.000000 8.381460 4.255239 2.257130 9.394291 7.862461 2.491636 2.809153 3.800135 5.011412 5.089608 2.538472 1.411340 0.000000 9.055751 3.832952 2.286543 10.047659 8.397473 2.955615 2.516483 4.408474 5.293811 4.979653 1.508409 2.552031 1.436354 0.000000 2.969703 3.850316 8.531582 3.625556 3.565604 3.942962 4.391169 2.577020 1.546070 2.514881 5.905628 5.136489 6.319785 6.712691 0.000000 7.681833 1.480238 6.603026 8.473266 7.190881 3.852726 2.497738 4.350726 3.811502 2.432333 2.912218 5.053626 5.145721 4.363502 4.940306 0.000000 9.398193 5.664750 1.401992 10.481405 9.012833 3.843995 4.201812 5.023445 6.344764 6.479622 3.751631 2.497029 1.425792 2.335442 7.575765 6.474203 0.000000 6.966185 5.091798 4.187030 7.918644 6.699336 2.642723 3.885938 3.067979 4.583775 5.317627 4.433100 1.409678 2.397045 3.773896 5.515938 6.361145 2.821254 0.000000 2.446192 5.119383 9.159068 2.505827 2.666074 4.614219 5.465236 3.162301 2.614980 3.944947 6.926446 5.577827 6.912255 7.545398 1.562879 6.345920 8.047687 5.608830 0.000000 10.335107 5.132512 1.416233 11.394893 9.738343 4.309429 3.860669 5.740927 6.679792 6.317862 2.676850 3.639491 2.264156 1.392661 8.079234 5.451929 2.300391 4.619698 8.893989 0.000000 9.316765 6.591400 2.590528 10.402379 9.098457 4.438676 5.147297 5.326911 6.792936 7.188504 4.984658 2.915382 2.463868 3.671781 7.857604 7.561952 1.414681 2.497076 8.086640 3.699688 0.000000 8.152603 6.312586 3.779488 9.173889 8.009148 3.929232 4.978478 4.481593 6.004362 6.655148 5.216690 2.469108 2.767182 4.188348 6.911703 7.474880 2.405991 1.431572 6.950291 4.627918 1.413438 0.000000 1.262857 6.389711 10.459706 1.376537 3.575814 6.028431 6.778135 4.510804 3.960089 5.062561 8.294478 6.909639 8.244121 8.904907 2.553216 7.485324 9.323195 6.818918 1.561236 10.233661 9.272057 8.081496 0.000000 3.698755 5.441254 9.563465 2.775376 1.194752 4.972135 5.912921 3.780332 3.097396 4.468811 7.223669 6.003138 7.317031 7.901408 2.518004 6.686299 8.474903 6.076272 1.471550 9.259685 8.541787 7.420419 2.537486 0.000000 6.787913 2.678244 5.064104 7.229131 5.154289 1.112506 2.154090 2.162551 2.775580 3.258350 2.808508 2.156325 2.959860 3.279660 4.238710 4.033549 4.266161 3.158306 4.771792 4.598069 4.877597 4.393092 6.290252 4.791026 0.000000 6.780157 2.159446 4.679495 8.041784 7.118313 2.187236 1.124859 2.809343 3.353922 2.717056 2.182315 2.805575 2.982970 2.789130 4.515034 2.843665 4.223005 3.975385 5.658881 3.973442 5.108762 4.966169 6.808434 6.356652 3.074365 0.000000 4.649119 3.920566 6.399351 5.287907 4.102016 2.173395 3.523422 1.107261 2.190639 3.484351 4.771960 2.783963 4.169758 5.015103 2.870306 5.377109 5.235271 2.824148 2.863327 6.290450 5.282385 4.225120 4.241056 3.332296 2.486928 3.821530 0.000000 4.488066 3.382400 6.071168 5.796443 5.368179 2.182655 2.863931 1.110336 2.182877 2.818435 4.305159 2.797640 3.944908 4.607098 2.774804 4.630138 5.046335 3.140890 3.442019 5.853330 5.273857 4.432539 4.513779 4.399905 3.084952 2.644804 1.783016 0.000000 5.014631 2.739073 7.471112 5.105475 3.251943 2.811944 3.365416 2.170634 1.109377 2.150482 4.597985 4.226670 5.282085 5.511956 2.183945 4.037349 6.627388 4.903844 2.857924 6.899120 7.098194 6.321916 4.320779 2.770014 2.572541 4.019337 2.496968 3.090241 0.000000 5.491570 2.105804 8.072531 6.040451 5.153162 3.922072 3.406760 3.477787 2.177296 1.106827 4.617370 5.398729 6.110354 5.886297 2.743234 2.572247 7.517089 6.367702 4.191813 7.203397 8.260666 7.724361 5.172806 4.552823 4.068473 3.714136 4.331522 3.829615 2.464896 0.000000 5.056699 2.163056 7.164188 6.252035 5.911347 3.344496 2.753409 2.803028 2.181480 1.124380 4.176856 4.556473 5.247877 5.175183 2.713922 2.775689 6.556048 5.445086 4.209960 6.439788 7.226061 6.710191 5.094026 5.040471 3.970775 2.523227 3.827642 2.645135 3.080574 1.795511 0.000000 9.048722 2.809140 4.216076 10.025434 8.484048 3.557990 2.202791 4.767142 5.059757 4.159690 1.104512 4.008441 3.396248 2.159619 6.448335 2.622370 4.452935 5.391850 7.620443 2.931131 5.758642 6.109000 8.911945 7.986471 3.829408 2.484547 5.672209 4.967819 5.293577 4.803846 4.346693 0.000000 8.868926 2.671634 4.304460 9.482683 7.423507 2.906531 2.175358 4.293134 4.580661 4.087333 1.109859 3.490208 3.109504 2.172823 6.110669 3.080131 4.290793 4.857897 7.053276 3.201832 5.488041 5.680858 8.500616 7.123494 2.660694 3.086530 4.981273 4.863788 4.469221 4.702955 4.670696 1.781281 0.000000 3.304495 4.097035 9.340173 3.601100 3.638513 4.731531 4.951330 3.525688 2.185182 2.700349 6.408493 6.049400 7.155509 7.388233 1.107723 4.958974 8.468931 6.542747 2.182665 8.764061 8.845910 7.952337 2.813192 2.774235 4.908029 5.127363 3.884642 3.774551 2.539660 2.460387 2.975963 6.841078 6.526981 0.000000 2.550318 4.174088 8.533096 3.911314 4.554418 4.224818 4.544114 2.817542 2.193850 2.797715 6.105556 5.253432 6.393400 6.819925 1.106334 5.150053 7.578599 5.564781 2.149525 8.132843 7.818597 6.886346 2.644666 3.428001 4.767625 4.389133 3.219250 2.558026 3.105797 3.155643 2.527911 6.562188 6.495052 1.783526 0.000000 7.753035 2.182327 6.614111 8.816719 7.912807 4.269561 2.797476 4.682216 4.284131 2.822328 3.234447 5.302104 5.305753 4.513751 5.252875 1.119708 6.545288 6.569563 6.729652 5.487097 7.632358 7.604581 7.738229 7.278244 4.695856 2.689346 5.772620 4.698307 4.747365 3.060482 2.703647 2.712875 3.714890 5.314285 5.227082 0.000000 7.652662 2.112368 7.680663 8.265401 7.029447 4.605964 3.433880 4.867984 3.990691 2.586075 3.945182 5.938064 6.155979 5.421995 4.914676 1.104486 7.514838 7.194821 6.347025 6.524292 8.562941 8.386126 7.395377 6.593641 4.667216 3.803562 5.847417 5.203696 4.102933 2.232279 3.026703 3.679659 3.941265 4.686745 5.209967 1.798169 0.000000 8.682595 2.137265 6.281383 9.389035 7.811122 4.196599 2.814754 5.001240 4.616598 3.390762 2.608477 5.248325 5.093169 4.078531 5.875853 1.101623 6.347368 6.629458 7.201506 5.011896 7.551787 7.633988 8.428128 7.416500 4.218120 3.317155 5.969949 5.369290 4.680750 3.544178 3.817284 2.141533 2.564205 5.923839 6.152781 1.800718 1.777408 0.000000 6.142300 5.331324 5.281834 7.010202 5.963407 2.926520 4.339891 2.807061 4.280293 5.277137 5.152232 2.185171 3.408187 4.713108 4.974853 6.702069 3.915508 1.095431 4.818998 5.662554 3.466046 2.177107 5.958085 5.302711 3.381178 4.438428 2.227501 2.893095 4.599581 6.274506 5.415828 6.120715 5.513457 6.041632 5.043673 6.948212 7.420859 7.099510 0.000000 2.714750 5.270254 8.542088 3.163257 3.196140 4.242624 5.306380 2.783391 2.827303 4.255505 6.731872 4.944324 6.329048 7.137290 2.176985 6.602546 7.346518 4.756775 1.108251 8.431845 7.240617 6.032079 2.137380 2.098799 4.497938 5.441120 2.214642 2.966919 3.172079 4.749885 4.439746 7.507620 6.932186 3.084754 2.480549 6.936233 6.781272 7.403958 3.876280 0.000000 11.219739 5.650688 2.180498 12.282599 10.580809 5.208020 4.536033 6.649602 7.460308 6.931144 3.169471 4.685773 3.336917 2.257501 8.879155 5.706887 3.322165 5.706143 9.785151 1.088717 4.685079 5.691329 11.124813 10.130517 5.437887 4.639315 7.266109 6.763728 7.654797 7.731522 7.046313 3.085810 3.590135 9.487064 8.933752 5.693975 6.753323 5.110258 6.742691 9.386502 0.000000 11.433882 7.068750 1.017216 12.579145 11.027751 5.720438 5.667814 7.020646 8.222676 8.099465 4.731063 4.560632 3.244051 3.261078 9.521131 7.532898 2.160070 4.973352 10.120670 2.164882 2.981026 4.330581 11.401159 10.531836 6.054860 5.633111 7.339788 7.010785 8.481356 9.074261 8.134493 5.065981 5.220148 10.343207 9.493706 7.499113 8.616388 7.162688 6.063921 9.467009 2.551562 0.000000 10.229262 7.659310 2.976792 11.343342 10.084305 5.533909 6.201707 6.395796 7.876042 8.271061 5.939732 4.010514 3.473267 4.542936 8.905691 8.581259 2.207535 3.486244 9.081463 4.294193 1.095410 2.186744 10.221386 9.540555 5.948269 6.118257 6.305071 6.297287 8.181951 9.346807 8.274332 6.647597 6.435109 9.909524 8.832628 8.611721 9.601500 8.527462 4.358832 8.192982 5.157193 2.995474 0.000000 8.293815 7.246453 4.720185 9.288718 8.300082 4.816084 5.965991 5.133373 6.659605 7.453886 6.294817 3.447942 3.863205 5.284034 7.400808 8.460409 3.402645 2.180041 7.237607 5.673903 2.165039 1.096264 8.250235 7.714263 5.249814 5.919120 4.696284 5.030754 6.978374 8.511806 7.479917 7.192419 6.737525 8.477156 7.343429 8.582841 9.337140 8.671072 2.476514 6.232463 6.720611 5.140411 2.500202 0.000000 2.559295 8.273419 12.496266 1.019872 4.410116 8.036747 8.784653 6.542068 5.882788 6.913999 10.288720 8.921163 10.274565 10.941358 4.451966 9.285072 11.335189 8.752357 3.439777 12.278817 11.215647 9.968361 2.064972 3.793564 8.200713 8.842519 6.194116 6.577231 6.074793 6.822080 6.969814 10.891421 10.426469 4.361697 4.572359 9.562379 9.045812 10.237183 7.823504 4.020354 13.167125 13.433208 12.132722 10.030656 0.000000 3.243461 7.443448 11.732466 1.020265 2.722977 7.161511 8.007970 5.793811 5.050822 6.229883 9.417600 8.128177 9.481804 10.110942 3.875570 8.540802 10.591834 8.039944 2.680918 11.470313 10.536671 9.314960 2.105906 2.373234 7.112427 8.278548 5.356961 6.118193 4.950640 6.115713 6.560235 10.099322 9.393931 3.780403 4.407690 9.005417 8.292926 9.389057 7.138775 3.390885 12.349959 12.688762 11.489085 9.447601 1.762270 0.000000 0.4225214 0.1209125 0.1028597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 275 275 275 275 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15093 LenP2D= 47445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 274 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1029.62771125359 -1029.58713641295 0.040574840632 -1029.91239797134 -0.325261558382 -1029.84952653440 0.062871436934 -1030.03561699856 -0.186090464154 -1030.06403412109 -0.028417122533 -1030.06601026531 -0.001976144222 -1030.06646301531 -0.000452749995 -1030.06654240641 -0.000079391105 -1030.06654539007 -0.000002983659 -1030.06637460040 0.000170789672 -1030.06637480637 -0.000000205969 -1030.06637495948 -0.000000153110 -1030.06637516029 -0.000000200816 -1030.06637519278 -0.000000032487 -1030.06637519503 -0.000000002253 -1030.06637519518 -0.000000000152 -1030.06637519522 -0.000000000035 -1030.06637519523 -0.000000000013 -1030.06637520 19 1.026212901592e+03 -6.398705716611e+03 2.341807538910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48436992e+00 -2.40158791e-01 2.50474145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040637876 0.012916004 -0.010347433 -0.001497741 0.000786361 -0.008349925 0.027124914 -0.017041373 0.003231567 0.006048638 -0.005500935 0.008954186 -0.010976539 0.003337123 -0.069382818 0.007444369 0.007670043 0.009216851 0.007908452 -0.007125541 -0.017091004 0.006098755 0.004115074 -0.006265883 0.000944884 -0.005363787 0.001379704 -0.003655402 -0.003937767 -0.011722589 -0.008754253 0.000901013 0.003241921 -0.005290228 -0.000251950 -0.000859887 -0.028303800 0.007809192 -0.002108619 -0.008790761 0.019326180 -0.000392463 -0.002450677 0.012313696 0.003588761 0.002465052 0.005495412 -0.009579802 0.017339597 -0.018550514 0.003300074 -0.014282837 0.007431116 -0.000346181 0.004598188 -0.005411783 -0.009320002 0.005619250 0.015820405 0.000456214 0.000142466 -0.010780342 0.000230619 0.010751958 -0.011145631 0.001518780 0.017943808 -0.009812424 0.008392692 0.009428190 -0.003231064 0.069799175 -0.002159988 0.005982698 -0.006245276 0.001831261 -0.004781185 0.013812327 -0.002536131 -0.007065567 -0.003270661 0.001343151 -0.000766197 0.007848735 0.000059370 0.001802886 -0.006188010 -0.001535828 0.006237249 -0.001628102 -0.000416387 -0.003077583 0.015870712 -0.001302961 0.007329829 0.001507799 -0.004912573 0.004949166 -0.006441669 -0.005392332 0.002770352 -0.001767598 0.000989926 -0.002871255 0.006684030 0.003847742 0.001826460 0.014511101 -0.006505381 0.000782342 -0.000662525 0.005891618 -0.000057281 -0.001556345 -0.006494588 -0.001761193 -0.000148193 0.008446295 -0.003251804 -0.001256694 0.002130219 0.005188937 0.000004192 0.005682514 -0.002162049 0.000544177 0.005115034 -0.006274108 0.000994444 -0.000836507 -0.005403415 0.000086366 -0.006332882 0.001733709 0.000323803 0.003870020 -0.000900499 -0.000566551 0.069799175 0.011913672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.09031949149 -1030.09033324502 -0.000013753533 -1030.09033326028 -0.000000015262 -1030.09033329961 -0.000000039323 -1030.09033333739 -0.000000037780 -1030.09033334183 -0.000000004448 -1030.09033334212 -0.000000000284 -1030.09033334214 -0.000000000024 -1030.09033334218 -0.000000000033 -1030.09033334 9 1.024887493315e+03 -6.347461145187e+03 2.317205182772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751750 -14.041024 -14.038620 -14.030133 -13.988295 -10.028834 -9.966843 -9.963287 -9.931491 -9.927620 -9.927098 -9.917803 -9.916961 -9.909055 -9.906753 -9.904395 -9.901941 -9.900542 -9.897845 -9.896137 -9.895063 -9.893645 -9.889569 -9.886198 -0.966445 -0.889915 -0.857618 -0.844356 -0.842005 -0.769494 -0.762922 -0.732322 -0.720807 -0.691266 -0.667496 -0.654365 -0.629429 -0.625390 -0.594190 -0.576840 -0.563875 -0.541747 -0.538234 -0.529464 -0.518103 -0.502710 -0.487818 -0.485157 -0.469229 -0.442330 -0.434610 -0.431667 -0.420142 -0.416909 -0.405507 -0.396745 -0.391791 -0.382750 -0.377235 -0.372901 -0.368229 -0.362728 -0.360940 -0.357897 -0.352554 -0.340173 -0.334708 -0.330764 -0.327087 -0.320189 -0.318437 -0.312042 -0.309123 -0.306133 -0.297899 -0.291571 -0.288093 -0.279130 -0.269684 -0.261450 -0.247329 -0.230575 -0.222371 -0.195396 -0.171587 -0.163526 -0.041427 -0.037741 -0.032809 -0.025669 -0.006056 0.029137 0.037815 0.052909 0.070707 0.079504 0.084367 0.088035 0.099158 0.102635 0.105984 0.106702 0.113856 0.118679 0.120656 0.129649 0.133214 0.135329 0.138885 0.145063 0.152866 0.154201 0.156207 0.162334 0.163622 0.168350 0.173405 0.178147 0.181753 0.184794 0.195989 0.201044 0.205829 0.211056 0.212231 0.218507 0.224457 0.227868 0.234185 0.236889 0.244624 0.248338 0.257246 0.266141 0.271661 0.273416 0.279878 0.288056 0.293331 0.295647 0.298091 0.300148 0.304383 0.315187 0.320915 0.325649 0.332925 0.335035 0.342763 0.345705 0.352052 0.359755 0.362505 0.366552 0.369497 0.372710 0.379181 0.385244 0.392855 0.397520 0.402150 0.409738 0.411047 0.415640 0.427758 0.430397 0.433706 0.436301 0.444618 0.451022 0.460017 0.460746 0.468786 0.481318 0.485979 0.491282 0.494495 0.495578 0.503162 0.510024 0.518857 0.531195 0.536931 0.542517 0.549378 0.560218 0.571225 0.581350 0.585284 0.588930 0.607990 0.608944 0.614398 0.630689 0.643898 0.660619 0.661354 0.671851 0.692290 0.702643 0.745936 0.759679 0.760830 0.766852 0.790125 0.791423 0.810830 0.819620 0.826151 0.839312 0.859355 0.863426 0.867275 0.883143 0.892434 0.906968 0.922219 0.928948 0.939907 0.950684 0.957160 0.963982 0.975760 0.987780 0.995481 1.010237 1.016993 1.044748 1.048061 1.067100 1.078511 1.088284 1.100202 1.112579 1.125601 1.139734 1.146392 1.173300 1.181349 1.188542 1.198403 1.202733 1.218773 1.237499 1.262282 1.272927 1.290472 1.300068 1.312971 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0.48595 0.15925 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246678 -0.085199 -0.404682 -0.614597 -0.013755 -0.165936 -0.054661 -0.562092 0.024054 -0.485860 -0.626983 0.380254 -0.220399 0.370520 -0.500677 -0.651034 0.229563 -0.454834 -0.196076 -0.454169 -0.373585 -0.216090 0.188091 -0.214161 0.250977 0.206968 0.207586 0.225611 0.257041 0.214788 0.178753 0.224314 0.237252 0.216383 0.260805 0.190826 0.220744 0.246584 0.220483 0.285366 0.263758 0.302409 0.226935 0.214436 0.342161 0.354806 0.00000 6.59800400e-01 4.29878609e-01 2.74832582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6770 1.0926 0.6986 2.1200 -100.8695 -132.1883 -165.0611 2.6126 0.4155 1.6958 31.8368 0.5180 -32.3549 2.6126 0.4155 1.6958 11.1490 -3.4054 -69.8391 4.5104 -46.4104 -9.4799 58.3448 18.6221 -13.4909 -10.8901 -6883.4420 -2635.9229 -942.0885 97.9556 179.0642 -151.0977 49.5860 282.9158 98.4529 -1985.9052 -2276.6697 -650.2516 -9.7733 94.4212 -95.4733 0 -1030.0903333 4.213E-9 1.107E-5 23.6698986,0.3851409,-24.0550395,1.9423853,0.3088987,1.2607698 C01 [X(C19H22N4O1)] 0.6598004 0.4298786 0.2748326 @ 0.000006635 -0.000006799 0.000017249 -0.000019528 0.000005131 -0.000004484 -0.000005676 -0.000005606 -0.000001015 0.000003350 -0.000000563 0.000002914 0.000000746 -0.000007585 -0.000001414 -0.000001885 0.000000836 -0.000002645 0.000012359 0.000000850 0.000013131 0.000000683 0.000006544 -0.000000684 0.000009807 -0.000006808 -0.000009386 0.000007545 0.000001187 0.000002992 -0.000006658 -0.000002000 0.000003614 0.000002425 0.000007170 0.000000720 -0.000001531 -0.000006577 0.000003225 -0.000000794 0.000013787 0.000003760 -0.000039720 -0.000035282 0.000006884 -0.000003141 0.000000160 0.000006677 0.000007425 0.000015440 0.000009716 0.000003516 0.000001159 0.000000840 0.000070520 0.000035326 0.000003284 0.000003883 0.000011191 0.000004323 0.000007512 0.000003165 -0.000000643 0.000001229 -0.000000389 0.000001549 -0.000049381 -0.000021767 -0.000017925 -0.000006334 -0.000013415 -0.000020498 0.000002155 0.000000073 0.000001404 -0.000004997 0.000000458 -0.000004109 0.000004206 -0.000003717 -0.000002071 -0.000000024 -0.000003623 0.000000496 0.000000836 0.000001771 -0.000002887 -0.000005699 -0.000002605 0.000001846 -0.000003482 -0.000002276 -0.000002869 0.000000353 0.000002855 0.000001330 -0.000001035 0.000003483 0.000000050 0.000003287 -0.000004603 0.000000411 0.000000839 0.000002974 -0.000007001 -0.000006519 -0.000000101 0.000000440 -0.000006296 0.000000280 -0.000002392 -0.000006477 0.000002064 0.000001097 0.000001137 0.000000368 -0.000000553 -0.000002123 -0.000000098 -0.000008204 0.000000435 0.000008007 0.000008137 0.000002188 0.000010052 0.000003451 0.000004807 0.000005776 0.000004066 0.000005426 0.000002933 0.000000683 0.000002066 -0.000012717 -0.000005111 0.000005930 -0.000006507 -0.000010396 300.2294999999998 AuxInfo=1/0/N:16,22,18,21,15,8,11,24,20,10,9,19,14,12,6,17,7,13,23,5,4,3,2,1/CRV:2.3,3.3,4.3,8.2,9.3,13.3,14.3,16.3,18.3,19.3,20.1,24.1/rA:46O1NNNN1CCCCCCC3C3C3CCC3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s9;s7;s6;s12;s11s13;s9;s2;s3s13;s12;s15;s3s14;s17;s18s21;s1s4s19;s5s19;s6;s7;s8;s8;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000071136 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:16,22,18,21,15,8,11,24,20,10,9,19,14,12,6,17,7,13,23,5,4,3,2,1/CRV:2.3,3.3,4.3,8.2,9.3,13.3,14.3,16.3,18.3,19.3,20.1,24.1/rA:46O1NNNN1CCCCCCC3C3C3CCC3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s9;s7;s6;s12;s11s13;s9;s2;s3s13;s12;s15;s3s14;s17;s18s21;s1s4s19;s5s19;s6;s7;s8;s8;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3420.inp" -scrdir="/scratch/" chk=000071136-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000076 0.089457 0.014701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.452777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.2781813835 284 664 284 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:16,22,18,21,15,8,11,24,20,10,9,19,14,12,6,17,7,13,23,5,4,3,2,1/CRV:2.3,3.3,4.3,8.2,9.3,13.3,14.3,16.3,18.3,19.3,20.1,24.1/rA:46O1NNNN1CCCCCCC3C3C3CCC3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s9;s7;s6;s12;s11s13;s9;s2;s3s13;s12;s15;s3s14;s17;s18s21;s1s4s19;s5s19;s6;s7;s8;s8;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.673469 0.000000 10.522020 6.074323 0.000000 2.324580 7.403722 11.631801 0.000000 4.797904 5.980184 10.067009 3.448916 0.000000 6.328070 2.494167 4.715289 7.119960 5.564524 0.000000 6.956961 1.494336 4.666067 7.909361 6.523970 1.572879 0.000000 4.786209 2.932474 6.040778 5.656130 4.598079 1.546521 2.570717 0.000000 4.399947 2.510217 7.214989 4.980642 3.889622 2.554616 2.985784 1.543651 0.000000 5.299763 1.483085 7.096387 6.095542 5.182662 2.920283 2.464172 2.514757 1.542735 0.000000 8.510248 2.514455 3.782369 9.387629 7.690767 2.607525 1.563289 3.970723 4.439090 3.845827 0.000000 7.097131 3.858515 3.615682 8.039586 6.600257 1.530881 2.564001 2.561708 3.927082 4.349001 3.031196 0.000000 8.381461 4.255239 2.257129 9.394292 7.862461 2.491637 2.809154 3.800136 5.011412 5.089608 2.538472 1.411341 0.000000 9.055752 3.832952 2.286543 10.047659 8.397472 2.955615 2.516484 4.408474 5.293812 4.979654 1.508409 2.552032 1.436354 0.000000 2.969704 3.850316 8.531581 3.625556 3.565604 3.942961 4.391168 2.577020 1.546069 2.514881 5.905627 5.136489 6.319784 6.712690 0.000000 7.681833 1.480237 6.603026 8.473266 7.190880 3.852725 2.497737 4.350725 3.811502 2.432332 2.912218 5.053626 5.145721 4.363503 4.940305 0.000000 9.398193 5.664750 1.401991 10.481405 9.012833 3.843996 4.201812 5.023445 6.344765 6.479622 3.751631 2.497030 1.425792 2.335442 7.575765 6.474203 0.000000 6.966186 5.091798 4.187030 7.918644 6.699335 2.642723 3.885938 3.067979 4.583775 5.317627 4.433100 1.409677 2.397045 3.773896 5.515937 6.361145 2.821254 0.000000 2.446193 5.119383 9.159068 2.505827 2.666073 4.614219 5.465236 3.162301 2.614980 3.944947 6.926446 5.577827 6.912256 7.545398 1.562880 6.345920 8.047687 5.608830 0.000000 10.335108 5.132511 1.416233 11.394893 9.738342 4.309430 3.860669 5.740926 6.679792 6.317862 2.676850 3.639491 2.264156 1.392661 8.079233 5.451929 2.300391 4.619698 8.893989 0.000000 9.316765 6.591399 2.590528 10.402379 9.098456 4.438676 5.147296 5.326910 6.792936 7.188503 4.984657 2.915381 2.463867 3.671780 7.857603 7.561951 1.414680 2.497076 8.086640 3.699688 0.000000 8.152604 6.312587 3.779487 9.173890 8.009148 3.929233 4.978478 4.481594 6.004362 6.655149 5.216690 2.469109 2.767182 4.188348 6.911703 7.474880 2.405991 1.431572 6.950291 4.627918 1.413438 0.000000 1.262857 6.389711 10.459705 1.376537 3.575814 6.028431 6.778134 4.510804 3.960089 5.062562 8.294478 6.909639 8.244121 8.904907 2.553216 7.485323 9.323195 6.818917 1.561237 10.233661 9.272056 8.081496 0.000000 3.698755 5.441253 9.563464 2.775376 1.194752 4.972134 5.912920 3.780331 3.097395 4.468810 7.223668 6.003137 7.317031 7.901408 2.518003 6.686299 8.474902 6.076271 1.471549 9.259684 8.541786 7.420419 2.537486 0.000000 6.787914 2.678244 5.064103 7.229131 5.154289 1.112506 2.154090 2.162551 2.775580 3.258350 2.808508 2.156325 2.959861 3.279660 4.238709 4.033549 4.266161 3.158305 4.771792 4.598069 4.877596 4.393092 6.290252 4.791026 0.000000 6.780157 2.159446 4.679495 8.041784 7.118313 2.187236 1.124860 2.809343 3.353922 2.717056 2.182315 2.805575 2.982971 2.789130 4.515033 2.843665 4.223005 3.975385 5.658881 3.973442 5.108761 4.966170 6.808434 6.356652 3.074365 0.000000 4.649120 3.920567 6.399350 5.287908 4.102015 2.173395 3.523422 1.107261 2.190639 3.484352 4.771959 2.783963 4.169758 5.015103 2.870306 5.377109 5.235271 2.824148 2.863327 6.290450 5.282385 4.225120 4.241056 3.332296 2.486927 3.821530 0.000000 4.488066 3.382400 6.071168 5.796443 5.368179 2.182655 2.863931 1.110336 2.182877 2.818435 4.305159 2.797641 3.944909 4.607098 2.774803 4.630138 5.046336 3.140890 3.442019 5.853330 5.273857 4.432540 4.513779 4.399904 3.084952 2.644804 1.783016 0.000000 5.014632 2.739073 7.471111 5.105475 3.251943 2.811944 3.365416 2.170634 1.109376 2.150481 4.597985 4.226670 5.282085 5.511956 2.183944 4.037348 6.627388 4.903844 2.857924 6.899120 7.098193 6.321917 4.320779 2.770013 2.572541 4.019337 2.496968 3.090240 0.000000 5.491570 2.105804 8.072531 6.040450 5.153161 3.922071 3.406760 3.477787 2.177296 1.106827 4.617370 5.398729 6.110354 5.886297 2.743233 2.572247 7.517089 6.367702 4.191813 7.203397 8.260665 7.724361 5.172806 4.552822 4.068473 3.714136 4.331522 3.829614 2.464895 0.000000 5.056700 2.163057 7.164187 6.252035 5.911347 3.344496 2.753408 2.803028 2.181481 1.124380 4.176855 4.556473 5.247877 5.175183 2.713921 2.775688 6.556048 5.445086 4.209961 6.439788 7.226060 6.710191 5.094026 5.040470 3.970775 2.523227 3.827642 2.645134 3.080573 1.795512 0.000000 9.048723 2.809139 4.216076 10.025434 8.484048 3.557990 2.202791 4.767141 5.059757 4.159690 1.104512 4.008441 3.396248 2.159620 6.448334 2.622369 4.452936 5.391851 7.620443 2.931132 5.758642 6.109001 8.911945 7.986470 3.829408 2.484547 5.672210 4.967819 5.293577 4.803846 4.346693 0.000000 8.868927 2.671634 4.304459 9.482683 7.423507 2.906531 2.175358 4.293133 4.580661 4.087333 1.109859 3.490208 3.109504 2.172823 6.110668 3.080131 4.290793 4.857897 7.053276 3.201832 5.488041 5.680859 8.500616 7.123493 2.660694 3.086531 4.981273 4.863788 4.469221 4.702956 4.670696 1.781281 0.000000 3.304496 4.097035 9.340173 3.601100 3.638512 4.731530 4.951330 3.525687 2.185182 2.700349 6.408492 6.049400 7.155509 7.388233 1.107723 4.958973 8.468931 6.542746 2.182665 8.764060 8.845909 7.952337 2.813192 2.774235 4.908029 5.127363 3.884642 3.774550 2.539659 2.460386 2.975963 6.841077 6.526981 0.000000 2.550318 4.174088 8.533096 3.911314 4.554417 4.224818 4.544114 2.817542 2.193850 2.797715 6.105556 5.253432 6.393401 6.819925 1.106334 5.150053 7.578599 5.564781 2.149525 8.132843 7.818597 6.886347 2.644666 3.428000 4.767625 4.389133 3.219250 2.558025 3.105797 3.155643 2.527911 6.562188 6.495052 1.783526 0.000000 7.753036 2.182327 6.614110 8.816718 7.912806 4.269560 2.797475 4.682215 4.284131 2.822327 3.234447 5.302104 5.305752 4.513751 5.252874 1.119708 6.545288 6.569562 6.729651 5.487096 7.632357 7.604581 7.738228 7.278243 4.695855 2.689346 5.772620 4.698306 4.747364 3.060482 2.703646 2.712874 3.714890 5.314284 5.227082 0.000000 7.652662 2.112367 7.680662 8.265401 7.029446 4.605964 3.433880 4.867984 3.990691 2.586075 3.945181 5.938063 6.155979 5.421995 4.914675 1.104486 7.514837 7.194820 6.347025 6.524291 8.562939 8.386126 7.395377 6.593641 4.667216 3.803562 5.847417 5.203695 4.102933 2.232279 3.026703 3.679658 3.941265 4.686745 5.209967 1.798168 0.000000 8.682595 2.137265 6.281383 9.389035 7.811122 4.196599 2.814754 5.001240 4.616598 3.390761 2.608477 5.248325 5.093169 4.078531 5.875852 1.101623 6.347368 6.629458 7.201506 5.011896 7.551786 7.633988 8.428128 7.416499 4.218120 3.317156 5.969949 5.369290 4.680750 3.544178 3.817284 2.141532 2.564205 5.923839 6.152781 1.800718 1.777407 0.000000 6.142301 5.331324 5.281833 7.010202 5.963407 2.926520 4.339890 2.807061 4.280293 5.277137 5.152231 2.185170 3.408187 4.713108 4.974853 6.702069 3.915508 1.095430 4.818998 5.662553 3.466045 2.177107 5.958085 5.302711 3.381177 4.438427 2.227501 2.893095 4.599581 6.274506 5.415828 6.120715 5.513457 6.041632 5.043673 6.948211 7.420858 7.099510 0.000000 2.714751 5.270254 8.542088 3.163257 3.196140 4.242624 5.306380 2.783391 2.827303 4.255506 6.731872 4.944325 6.329049 7.137290 2.176986 6.602546 7.346518 4.756775 1.108251 8.431845 7.240617 6.032080 2.137380 2.098799 4.497939 5.441120 2.214643 2.966919 3.172080 4.749885 4.439746 7.507620 6.932186 3.084754 2.480549 6.936233 6.781272 7.403958 3.876281 0.000000 11.219740 5.650688 2.180498 12.282599 10.580809 5.208020 4.536034 6.649603 7.460309 6.931144 3.169471 4.685774 3.336918 2.257501 8.879155 5.706887 3.322166 5.706143 9.785152 1.088717 4.685079 5.691329 11.124813 10.130517 5.437887 4.639316 7.266110 6.763729 7.654797 7.731522 7.046313 3.085810 3.590135 9.487064 8.933752 5.693975 6.753323 5.110258 6.742691 9.386503 0.000000 11.433882 7.068749 1.017216 12.579144 11.027750 5.720438 5.667813 7.020646 8.222676 8.099464 4.731063 4.560632 3.244051 3.261077 9.521130 7.532898 2.160069 4.973352 10.120670 2.164882 2.981026 4.330581 11.401159 10.531836 6.054859 5.633111 7.339788 7.010785 8.481355 9.074260 8.134492 5.065981 5.220147 10.343206 9.493706 7.499112 8.616387 7.162688 6.063920 9.467008 2.551562 0.000000 10.229262 7.659310 2.976792 11.343342 10.084304 5.533909 6.201707 6.395796 7.876042 8.271061 5.939732 4.010514 3.473267 4.542936 8.905690 8.581258 2.207535 3.486244 9.081463 4.294193 1.095411 2.186743 10.221386 9.540555 5.948269 6.118257 6.305070 6.297288 8.181951 9.346808 8.274332 6.647598 6.435109 9.909523 8.832628 8.611720 9.601499 8.527462 4.358831 8.192982 5.157194 2.995474 0.000000 8.293815 7.246453 4.720185 9.288718 8.300082 4.816084 5.965991 5.133373 6.659605 7.453886 6.294817 3.447943 3.863205 5.284034 7.400808 8.460409 3.402645 2.180041 7.237607 5.673904 2.165039 1.096264 8.250235 7.714263 5.249814 5.919120 4.696283 5.030755 6.978374 8.511806 7.479917 7.192420 6.737525 8.477155 7.343429 8.582841 9.337140 8.671072 2.476514 6.232463 6.720611 5.140411 2.500202 0.000000 2.559295 8.273420 12.496266 1.019872 4.410115 8.036747 8.784653 6.542068 5.882788 6.913999 10.288720 8.921164 10.274566 10.941359 4.451967 9.285072 11.335190 8.752357 3.439777 12.278818 11.215647 9.968362 2.064972 3.793564 8.200713 8.842519 6.194116 6.577231 6.074793 6.822080 6.969814 10.891421 10.426469 4.361697 4.572359 9.562378 9.045812 10.237183 7.823505 4.020354 13.167125 13.433208 12.132722 10.030657 0.000000 3.243461 7.443449 11.732466 1.020265 2.722976 7.161511 8.007970 5.793812 5.050822 6.229883 9.417600 8.128177 9.481805 10.110942 3.875570 8.540802 10.591834 8.039944 2.680918 11.470313 10.536671 9.314960 2.105906 2.373234 7.112427 8.278548 5.356961 6.118193 4.950640 6.115713 6.560235 10.099322 9.393931 3.780403 4.407690 9.005417 8.292926 9.389057 7.138776 3.390885 12.349960 12.688762 11.489085 9.447601 1.762270 0.000000 C19H22N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:16,22,18,21,15,8,11,24,20,10,9,19,14,12,6,17,7,13,23,5,4,3,2,1/CRV:2.3,3.3,4.3,8.2,9.3,13.3,14.3,16.3,18.3,19.3,20.1,24.1/rA:46O1NNNN1CCCCCCC3C3C3CCC3C3CC3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s9;s7;s6;s12;s11s13;s9;s2;s3s13;s12;s15;s3s14;s17;s18s21;s1s4s19;s5s19;s6;s7;s8;s8;s9;s10;s10;s11;s11;s15;s15;s16;s16;s16;s18;s19;s20;s3;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4225214 0.1209125 0.1028597 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15093 LenP2D= 47445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 272 273 273 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1029.67807757734 -1029.58552576630 0.092551811039 -1029.93086610041 -0.345340334108 -1029.86206408143 0.068802018982 -1030.03606495949 -0.174000878056 -1030.08674086151 -0.050675902027 -1030.08921871136 -0.002477849848 -1030.09029037377 -0.001071662407 -1030.09044576698 -0.000155393211 -1030.09045020346 -0.000004436482 -1030.09030030441 0.000149899049 -1030.09030007171 0.000000232702 -1030.09030075538 -0.000000683668 -1030.09030086962 -0.000000114245 -1030.09030089829 -0.000000028665 -1030.09030090288 -0.000000004595 -1030.09030090302 -0.000000000140 -1030.09030090310 -0.000000000073 -1030.09030090299 0.000000000104 -1030.09030090 19 1.024887701604e+03 -6.347461461055e+03 2.317205277164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518669. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.46D+02 1.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.67D+02 3.24D+00. 138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.69D-01 7.47D-02. 138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 8.92D-04 2.89D-03. 88 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.28D-07 3.18D-05. 5 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.45D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.33D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.497 -6.388 234.545 8.058 5.102 161.198 468.916 -29.378 421.340 34.266 23.760 336.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5735.100S Thu Jun 8 22:04:01 2017 -18.75175 -14.04102 -14.03862 -14.03013 -13.98830 -10.02883 -9.96684 -9.96328 -9.93149 -9.92762 -9.92709 -9.91781 -9.91696 -9.90905 -9.90676 -9.90441 -9.90195 -9.90054 -9.89784 -9.89613 -9.89507 -9.89363 -9.88957 -9.88619 -0.96645 -0.88991 -0.85762 -0.84436 -0.84201 -0.76949 -0.76292 -0.73232 -0.72081 -0.69127 -0.66750 -0.65437 -0.62943 -0.62539 -0.59419 -0.57684 -0.56388 -0.54175 -0.53824 -0.52946 -0.51810 -0.50271 -0.48782 -0.48516 -0.46923 -0.44233 -0.43461 -0.43166 -0.42014 -0.41690 -0.40550 -0.39675 -0.39179 -0.38275 -0.37724 -0.37290 -0.36823 -0.36273 -0.36094 -0.35790 -0.35255 -0.34017 -0.33471 -0.33076 -0.32709 -0.32019 -0.31844 -0.31204 -0.30912 -0.30613 -0.29790 -0.29157 -0.28810 -0.27913 -0.26968 -0.26145 -0.24733 -0.23057 -0.22237 -0.19540 -0.17158 -0.16353 -0.04143 -0.03774 -0.03279 -0.02566 -0.00605 0.02914 0.03782 0.05291 0.07071 0.07950 0.08437 0.08804 0.09916 0.10264 0.10599 0.10670 0.11386 0.11868 0.12066 0.12965 0.13322 0.13533 0.13888 0.14507 0.15286 0.15421 0.15621 0.16234 0.16362 0.16835 0.17341 0.17815 0.18176 0.18480 0.19598 0.20104 0.20584 0.21105 0.21222 0.21850 0.22446 0.22786 0.23418 0.23689 0.24463 0.24835 0.25725 0.26614 0.27166 0.27342 0.27986 0.28806 0.29332 0.29564 0.29811 0.30015 0.30439 0.31520 0.32092 0.32566 0.33292 0.33504 0.34277 0.34570 0.35204 0.35976 0.36251 0.36656 0.36948 0.37272 0.37919 0.38524 0.39287 0.39752 0.40219 0.40974 0.41107 0.41565 0.42775 0.43040 0.43371 0.43628 0.44461 0.45103 0.46001 0.46075 0.46877 0.48134 0.48600 0.49129 0.49449 0.49558 0.50317 0.51002 0.51888 0.53121 0.53695 0.54253 0.54938 0.56019 0.57125 0.58136 0.58528 0.58893 0.60799 0.60898 0.61440 0.63071 0.64391 0.66063 0.66136 0.67186 0.69230 0.70264 0.74594 0.75969 0.76081 0.76684 0.79013 0.79144 0.81083 0.81961 0.82615 0.83932 0.85938 0.86343 0.86729 0.88315 0.89244 0.90698 0.92222 0.92895 0.93992 0.95069 0.95716 0.96397 0.97576 0.98778 0.99546 1.01022 1.01700 1.04476 1.04807 1.06709 1.07850 1.08826 1.10019 1.11258 1.12560 1.13972 1.14639 1.17329 1.18135 1.18853 1.19841 1.20274 1.21878 1.23749 1.26228 1.27293 1.29047 1.30007 1.31295 1.33394 1.36621 1.37847 1.42208 1.46504 1.47629 1.48858 1.56125 1.60969 1.63452 1.67908 22.34597 22.41372 22.50981 22.52131 22.54343 22.57685 22.58825 22.60194 22.62378 22.63379 22.65004 22.65461 22.68152 22.69800 22.71625 22.71756 22.75539 22.78599 22.83259 31.42955 31.47955 31.49825 31.57941 41.54359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246678 -0.085250 -0.404648 -0.614569 -0.013788 -0.166091 -0.054674 -0.562088 0.024001 -0.485747 -0.626875 0.379898 -0.220127 0.370554 -0.500798 -0.650876 0.229418 -0.454678 -0.196033 -0.454175 -0.373566 -0.216078 0.188103 -0.214141 0.251076 0.207007 0.207574 0.225619 0.257043 0.214761 0.178749 0.224289 0.237200 0.216376 0.260815 0.190797 0.220711 0.246568 0.220481 0.285350 0.263735 0.302407 0.226955 0.214439 0.342158 0.354796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C C C C C C C C C C C -0.246678 -0.085250 -0.102241 0.082386 -0.013788 0.084985 0.152333 -0.128895 0.281044 -0.092237 -0.165386 0.379898 -0.220127 0.370554 -0.023607 0.007200 0.229418 -0.234197 0.089318 -0.190440 -0.146611 -0.001639 0.188103 -0.214141 0.00000 -6.59611317e-01 3.79249274e-01 -3.41113194e-01 2.83497061e+02 -6.38846748e+00 2.34545294e+02 8.05755056e+00 5.10177368e+00 1.61198416e+02 -10.4859 -8.2456 0.0003 0.0006 0.0006 1.2455 14.6645 26.3314 35.6873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5834 26.1259 35.5980 51.7151 62.2127 75.3429 126.9301 132.1712 145.7377 175.4640 194.3503 200.0429 217.1194 220.4708 231.4730 268.6877 297.5476 306.8408 326.6008 343.0784 373.3001 390.1606 415.0980 442.6359 459.6229 470.6935 482.7615 493.1575 499.4312 508.8865 523.1160 548.3374 572.8988 574.8923 586.7438 596.2981 609.4044 623.1139 624.4522 698.4224 730.0004 739.4535 752.5402 774.0688 784.8618 800.7207 810.3558 831.6512 876.0386 880.5782 888.2702 893.5228 918.1948 951.1406 951.8745 984.6906 993.1950 1035.8289 1043.1365 1048.6719 1050.2404 1075.2527 1078.0410 1081.6557 1097.8368 1102.4453 1104.2140 1119.6522 1128.2914 1147.0278 1161.6220 1174.8667 1189.8992 1206.4421 1215.9500 1226.6448 1228.3598 1237.5254 1254.1502 1268.7315 1278.1017 1284.7901 1294.8872 1295.8023 1302.1613 1323.5881 1324.8786 1329.2506 1337.5731 1349.5646 1352.6971 1361.0198 1375.9001 1407.7979 1418.1582 1433.9324 1450.9005 1458.3363 1462.1298 1464.6042 1471.3561 1478.4241 1486.7065 1502.9849 1567.7940 1593.3436 1618.2045 1626.9228 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